methyl 4-(4-aminocyclohexyl)oxy-3-methoxybenzoate

C15H21NO4 — CID 117053323

IUPACmethyl 4-(4-aminocyclohexyl)oxy-3-methoxybenzoate
SMILESCOC(=O)c1ccc(OC2CCC(N)CC2)c(OC)c1
InChIInChI=1S/C15H21NO4/c1-18-14-9-10(15(17)19-2)3-8-13(14)20-12-6-4-11(16)5-7-12/h3,8-9,11-12H,4-7,16H2,1-2H3
InChIKeyUAFAQIYIOOEUHL-UHFFFAOYSA-N
MW279.34 g/mol
LogP2.13
Rot. Bonds4

About methyl 4-(4-aminocyclohexyl)oxy-3-methoxybenzoate

methyl 4-(4-aminocyclohexyl)oxy-3-methoxybenzoate (PubChem CID 117053323) has the molecular formula C15H21NO4 and a molecular weight of 279.34 g/mol. Its IUPAC name is methyl 4-(4-aminocyclohexyl)oxy-3-methoxybenzoate.

Molecular Properties

Compound Namemethyl 4-(4-aminocyclohexyl)oxy-3-methoxybenzoate
PubChem CID117053323
Molecular FormulaC15H21NO4
Molecular Weight279.34 g/mol
Exact Mass279.15
IUPAC Namemethyl 4-(4-aminocyclohexyl)oxy-3-methoxybenzoate
SMILESCOC(=O)c1ccc(OC2CCC(N)CC2)c(OC)c1
InChIInChI=1S/C15H21NO4/c1-18-14-9-10(15(17)19-2)3-8-13(14)20-12-6-4-11(16)5-7-12/h3,8-9,11-12H,4-7,16H2,1-2H3
InChIKeyUAFAQIYIOOEUHL-UHFFFAOYSA-N
XLogP2.13
TPSA70.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethane;methyl 4-cyclopentyloxy-3-methoxybenzoate
CID 144796199
methyl 4-amino-3-cyclopropyloxybenzoate
CID 134284521
ethane;methyl 4-(3-fluorocyclobutyl)oxy-3-methoxybenzoate
CID 144795480
methyl 3-cyclopropyloxy-4-prop-1-en-2-ylbenzoate
CID 167708846
ethane;methyl 4-(2,2-difluorocyclopropyl)oxy-3-methoxybenzoate
CID 144796424
methyl 3-bromo-4-cyclobutyloxybenzoate
CID 18782514
N-[(4-aminocyclohexyl)methyl]-3,4-dimethoxybenzamide
CID 106124772
methyl 3-methoxy-4-(2-oxopyrrolidin-3-yl)oxybenzoate
CID 117053316
2-(4-cyclopentyloxy-3-methoxyphenyl)-2-oxoacetic acid
CID 117414713
[4-[(3,4-dimethoxybenzoyl)oxymethyl]cyclohexyl]methyl 3,4-dimethoxybenzoate
CID 20530766
3-methoxy-4-(thian-4-yloxy)benzoic acid
CID 117424675
3-methoxy-4-(oxan-4-yloxy)benzoic acid
CID 63935592

Frequently Asked Questions

What is the IUPAC name of methyl 4-(4-aminocyclohexyl)oxy-3-methoxybenzoate?
The IUPAC name of methyl 4-(4-aminocyclohexyl)oxy-3-methoxybenzoate (CID 117053323) is methyl 4-(4-aminocyclohexyl)oxy-3-methoxybenzoate.
What is the SMILES notation for methyl 4-(4-aminocyclohexyl)oxy-3-methoxybenzoate?
The canonical SMILES for methyl 4-(4-aminocyclohexyl)oxy-3-methoxybenzoate is COC(=O)c1ccc(OC2CCC(N)CC2)c(OC)c1.
What is the InChIKey of methyl 4-(4-aminocyclohexyl)oxy-3-methoxybenzoate?
The InChIKey is UAFAQIYIOOEUHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO4/c1-18-14-9-10(15(17)19-2)3-8-13(14)20-12-6-4-11(16)5-7-12/h3,8-9,11-12H,4-7,16H2,1-2H3.
What are the key properties of methyl 4-(4-aminocyclohexyl)oxy-3-methoxybenzoate?
methyl 4-(4-aminocyclohexyl)oxy-3-methoxybenzoate has a molecular weight of 279.34 g/mol, XLogP of 2.13, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(4-aminocyclohexyl)oxy-3-methoxybenzoate is sourced from PubChem (CID 117053323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).